Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7 - xFex

doi:10.1088/1674-1056/20/7/076104

中国物理B ›› 2011, Vol. 20 ›› Issue (7): 76104-076104.doi: 10.1088/1674-1056/20/7/076104

Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd₂Co_{7 - x}Fe_x

胡耀文¹, 钱萍², 刘九丽², 白丽君², 申江²

(1)Beijing Zhongguancun School, Beijing 100190, China; (2)Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China

收稿日期:2010-12-30 修回日期:2011-03-02 出版日期:2011-07-15 发布日期:2011-07-15

Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd₂Co_{7 - x}Fe_x

Qian Ping(钱萍)^a)†, Liu Jiu-Li (刘九丽)^a), Hu Yao-Wen(胡耀文)^b), Bai Li-Jun(白丽君)^a), and Shen Jiang(申江)^a)

^a Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China; ^b Beijing Zhongguancun School, Beijing 100190, China

Received:2010-12-30 Revised:2011-03-02 Online:2011-07-15 Published:2011-07-15

摘要/Abstract

摘要： The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd₂Co_{7 - x}Fe_x with a hexagonal Ce₂Ni_7-type structure are studied by using a series of interatomic pair potentials. In Nd₂Co_{7 - x}Fe_x, Fe atoms are substituted for Co atoms with a strong preference for the 6h sites and the order of site preference is 6h, 4e, 4f, 2a, and 12k. Calculated lattice parameters are found to be consistent with the reported results in the literature. The variation behaviour of the Curie temperature of Nd₂Co_{7 - x}Fe_x is explained qualitatively by the exchange interaction model. The properties related to lattice vibration, such as phonon density of states and Debye temperature, are first evaluated for the Nd₂Co_{7 - x}Fe_x compounds.

关键词: interatomic potentials, site preference, crystal structure, lattice inversion

Abstract: The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd$_{2}$Co$_{7 - x}$Fe$_{x}$ with a hexagonal Ce$_{2}$Ni$_{7}$-type structure are studied by using a series of interatomic pair potentials. In Nd$_{2}$Co$_{7 - x}$Fe$_{x}$, Fe atoms are substituted for Co atoms with a strong preference for the 6h sites and the order of site preference is 6h, 4e, 4f, 2a, and 12k. Calculated lattice parameters are found to be consistent with the reported results in the literature. The variation behaviour of the Curie temperature of Nd$_{2}$Co$_{7 - x}$Fe$_{x}$ is explained qualitatively by the exchange interaction model. The properties related to lattice vibration, such as phonon density of states and Debye temperature, are first evaluated for the Nd$_{2}$Co$_{7 - x}$Fe$_{x}$ compounds.

Key words: interatomic potentials, site preference, crystal structure, lattice inversion

中图分类号: (Elemental solids)

61.66.Bi

61.66.Dk (Alloys ) 34.20.Cf (Interatomic potentials and forces)

钱萍, 刘九丽, 胡耀文, 白丽君, 申江. Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd₂Co_{7 - x}Fe_x[J]. 中国物理B, 2011, 20(7): 76104-076104.

Qian Ping(钱萍), Liu Jiu-Li (刘九丽), Hu Yao-Wen(胡耀文), Bai Li-Jun(白丽君), and Shen Jiang(申江). Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd₂Co_{7 - x}Fe_x[J]. Chin. Phys. B, 2011, 20(7): 76104-076104.

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Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd₂Co_{7 - x}Fe_x

Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd₂Co_{7 - x}Fe_x

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